3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole

C9H16ClN3 — CID 115398299

IUPAC3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
SMILESCCCc1nnc(CCl)n1CCC
InChIInChI=1S/C9H16ClN3/c1-3-5-8-11-12-9(7-10)13(8)6-4-2/h3-7H2,1-2H3
InChIKeyGWQKALXDYAIEJV-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.38
Rot. Bonds5

About 3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole

3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole (PubChem CID 115398299) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is 3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
PubChem CID115398299
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
SMILESCCCc1nnc(CCl)n1CCC
InChIInChI=1S/C9H16ClN3/c1-3-5-8-11-12-9(7-10)13(8)6-4-2/h3-7H2,1-2H3
InChIKeyGWQKALXDYAIEJV-UHFFFAOYSA-N
XLogP2.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole
CID 115398076
3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398228
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
CID 115398249
3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole
CID 113302063
3-cyclopropyl-4,5-dipropyl-1,2,4-triazole
CID 144754875
3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302094
3-(chloromethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829442
3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398353
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319
3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole
CID 115398211
3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 113302114

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole (CID 115398299) is 3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole is CCCc1nnc(CCl)n1CCC.
What is the InChIKey of 3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole?
The InChIKey is GWQKALXDYAIEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-3-5-8-11-12-9(7-10)13(8)6-4-2/h3-7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole?
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole has a molecular weight of 201.70 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole is sourced from PubChem (CID 115398299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).